CID 135419564

Nsc660057

Structural Information

Molecular Formula
C12H12N4OS
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)N
InChI
InChI=1S/C12H12N4OS/c1-8-10(7-14-12(13)18)11(17)16(15-8)9-5-3-2-4-6-9/h2-7,15H,1H3,(H2,13,18)/b14-7+
InChIKey
XKNHXSNNUIVKEZ-VGOFMYFVSA-N
Compound name
(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenethiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.07318 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08046 158.2
[M+Na]+ 283.06240 167.8
[M-H]- 259.06590 163.0
[M+NH4]+ 278.10700 174.3
[M+K]+ 299.03634 162.0
[M+H-H2O]+ 243.07044 150.3
[M+HCOO]- 305.07138 177.5
[M+CH3COO]- 319.08703 196.9
[M+Na-2H]- 281.04785 158.5
[M]+ 260.07263 158.1
[M]- 260.07373 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.